2-(1-bromocyclohexyl)cyclohexan-1-one

C12H19BrO — CID 12643266

IUPAC2-(1-bromocyclohexyl)cyclohexan-1-one
SMILESO=C1CCCCC1C1(Br)CCCCC1
InChIInChI=1S/C12H19BrO/c13-12(8-4-1-5-9-12)10-6-2-3-7-11(10)14/h10H,1-9H2
InChIKeyDBZQFFKCPCGTTD-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.84
Rot. Bonds1

About 2-(1-bromocyclohexyl)cyclohexan-1-one

2-(1-bromocyclohexyl)cyclohexan-1-one (PubChem CID 12643266) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is 2-(1-bromocyclohexyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1-bromocyclohexyl)cyclohexan-1-one
PubChem CID12643266
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name2-(1-bromocyclohexyl)cyclohexan-1-one
SMILESO=C1CCCCC1C1(Br)CCCCC1
InChIInChI=1S/C12H19BrO/c13-12(8-4-1-5-9-12)10-6-2-3-7-11(10)14/h10H,1-9H2
InChIKeyDBZQFFKCPCGTTD-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(1-bromocyclohexyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromocyclohexyl)cyclohexan-1-one?
The IUPAC name of 2-(1-bromocyclohexyl)cyclohexan-1-one (CID 12643266) is 2-(1-bromocyclohexyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1-bromocyclohexyl)cyclohexan-1-one?
The canonical SMILES for 2-(1-bromocyclohexyl)cyclohexan-1-one is O=C1CCCCC1C1(Br)CCCCC1.
What is the InChIKey of 2-(1-bromocyclohexyl)cyclohexan-1-one?
The InChIKey is DBZQFFKCPCGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO/c13-12(8-4-1-5-9-12)10-6-2-3-7-11(10)14/h10H,1-9H2.
What are the key properties of 2-(1-bromocyclohexyl)cyclohexan-1-one?
2-(1-bromocyclohexyl)cyclohexan-1-one has a molecular weight of 259.19 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromocyclohexyl)cyclohexan-1-one is sourced from PubChem (CID 12643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).